Method for searching gradient condition, non- transitory computer-readable recording medium, information processing apparatus, and analysis system

Abstract

A method for searching a gradient condition according to the present disclosure includes a step of receiving information specifying a target component, a step of acquiring first and second chromatogram data obtained by analyzing a sample containing two or more components under mutually different first and second gradient conditions, a step of creating, based on the first and second chromatogram data, a model for the target component that indicates a relationship between a gradient condition and a resolution, a step of using the model to calculate a predicted resolution of the target component corresponding to each of a plurality of gradient conditions, and a step of selecting, from the plurality of gradient conditions, a gradient condition for which the predicted resolution is the largest or for which the predicted resolution is equal to or greater than a threshold value.

1 . A method for searching a gradient condition, comprising the steps of:
 receiving information specifying a target component;   acquiring first and second chromatogram data obtained by analyzing a sample containing two or more components under mutually different first and second gradient conditions;   creating, based on the first and second chromatogram data, a model for the target component that indicates a relationship between a gradient condition and a resolution;   using the model to calculate a predicted resolution of the target component corresponding to each of a plurality of gradient conditions; and   selecting, from the plurality of gradient conditions, a gradient condition for which the predicted resolution is the largest or for which the predicted resolution is equal to or greater than a threshold value.   
     
     
         2 . The method for searching a gradient condition according to  claim 1 ,
 wherein the step of creating the model has:   a step of calculating, for the target component, a coefficient in a first model equation indicating a relationship between a gradient condition and a retention time; and   a step of calculating, for the target component, a coefficient in a second model equation indicating a relationship between a gradient condition and a peak width, and   wherein the model includes the first and second model equations.   
     
     
         3 . The method for searching a gradient condition according to  claim 1 , wherein the selecting step has a step of calculating an evaluation value by applying the predicted resolution to a function having a value of the resolution of the target component as a variable. 
     
     
         4 . The method for searching a gradient condition according to  claim 3 , wherein the function further has at least one of a final peak elution time, an initial organic solvent concentration of a mobile phase, a final organic solvent concentration of the mobile phase, and a confidence level as a variable. 
     
     
         5 . The method for searching a gradient condition according to  claim 4 , wherein the confidence level includes a number of steps allowed in a step gradient. 
     
     
         6 . The method for searching a gradient condition according to  claim 3 , wherein the selecting step further has a step of searching, by Bayesian optimization, for a gradient condition for which a value of the evaluation value is the maximum from among the plurality of gradient conditions. 
     
     
         7 . The method for searching a gradient condition according to  claim 1 , wherein the target component includes two or more compounds. 
     
     
         8 . The method for searching a gradient condition according to  claim 1 , wherein the information specifying the target component includes at least one of information on an area of a peak derived from the target component, information on a height of a peak derived from the target component, a molecular weight of the target component, a mass-to-charge ratio of the target component, and a base peak mass of the target component. 
     
     
         9 . The method for searching a gradient condition according to  claim 1 , further comprising a step of displaying a chromatogram estimated to be obtained by measuring the sample under the gradient condition selected in the selecting step. 
     
     
         10 . A non-transitory computer-readable recording medium storing a program which, when executed by a processor mounted on a computer, causes the computer to execute the method for searching a gradient condition according to  claim 1 . 
     
     
         11 . An information processing apparatus, comprising:
 at least one or more processors; and   a memory accessible by the one or more processors,   wherein the memory stores one or more instructions to be executed by the processor, and   wherein the processor, by executing the one or more instructions:   receives information specifying a target component;   acquires first and second chromatogram data obtained by analyzing a sample containing two or more components under mutually different first and second gradient conditions;   creates, based on the first and second chromatogram data, a model for the target component that indicates a relationship between a gradient condition and a resolution;   uses the model to calculate a predicted resolution of the target component corresponding to each of a plurality of gradient conditions; and   selects, from the plurality of gradient conditions, a gradient condition for which the predicted resolution is the largest or for which the predicted resolution is equal to or greater than a threshold value.   
     
     
         12 . An analysis system, comprising:
 the information processing apparatus according to claim  11 ; and   a liquid chromatograph.